methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate

C14H19NO4 — CID 43242662

IUPACmethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
SMILESCOC(=O)CCNCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO4/c1-17-14(16)5-7-15-6-4-11-2-3-12-13(10-11)19-9-8-18-12/h2-3,10,15H,4-9H2,1H3
InChIKeyJSCXJNDUOHITJC-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.15
Rot. Bonds6

About methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate

methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate (PubChem CID 43242662) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
PubChem CID43242662
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
SMILESCOC(=O)CCNCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO4/c1-17-14(16)5-7-15-6-4-11-2-3-12-13(10-11)19-9-8-18-12/h2-3,10,15H,4-9H2,1H3
InChIKeyJSCXJNDUOHITJC-UHFFFAOYSA-N
XLogP1.15
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
methyl 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoate
CID 115232427
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206548
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109027867
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate
CID 60870308
methyl 3-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]propanoate
CID 115232486
methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate
CID 115233066
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
CID 60884759
methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate
CID 115232397
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N-methyl-N-propan-2-ylacetamide
CID 28577893

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate?
The IUPAC name of methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate (CID 43242662) is methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate.
What is the SMILES notation for methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate?
The canonical SMILES for methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate is COC(=O)CCNCCc1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate?
The InChIKey is JSCXJNDUOHITJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-17-14(16)5-7-15-6-4-11-2-3-12-13(10-11)19-9-8-18-12/h2-3,10,15H,4-9H2,1H3.
What are the key properties of methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate?
methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate has a molecular weight of 265.31 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate is sourced from PubChem (CID 43242662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).